Spectrum VF-NPL-LTQ001980 for 4-methylumbelliferyl acetate

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
C12H10O4
218.0579088
O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C
HXVZGASCDAGAPS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_2_p18_A06_POS_iTree_03.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
219.02984667326274
M-H
9036.274751245248 ppm
1.9792138732627222 Da